Dear Wien2k users, We have successfully completed the simulation of SnS2 with GGA. However, the simulation show zero bandgap. Hence, we have applied U=9 eV ( Ref:
Phys. Chem. Chem. Phys., 2016, 18, 318) to 4d orbital of Sn.. The simulation then get stuck with ghostband error. We have modified the case.in1 file as below: WFFIL EF=.129818581025 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 -0.15 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.02 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 1.5 57 emin / de (emax=Ef+de) / nband . In this file *we have changed the energy parameter of Sn d orbital from -1.56 to -0.2/-0.15. *With this change the structural optimization by change in volume (with a:b:c =constant) and c/a optimization has run fine. However, with this optimized structure when we move on to run DOS, Ghost band appears as below: QTL-B VALUE .EQ. 27.87299 in Band of energy 0.11786 ATOM= 1 L= 2 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq. 27.87 in Band of energy 0.11786 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) I am sending the struct file with this mail. Looking forward to your reply eagerly. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
SnS2_dos_U9.struct
Description: Binary data
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